Gaussian 09 GINC-KIMIK2033 CBGUSER 000270331 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.29879999999974 0 1 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,8,11,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:40SSO1O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s8;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29742.inp" -scrdir="/scratch/" chk=000270331.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 2 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 4 7 11 5 6 7 12 8 23 9 10 24 25 26 27 28 29 30 13 15 14 16 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 39 40 1.455 1.4532 1.8011 1.7173 1.4561 1.4521 1.7675 1.7343 1.5485 1.1299 1.529 1.534 1.1242 1.0953 1.1024 1.1012 1.1057 1.0929 1.0956 1.4023 1.4006 1.3981 1.3983 1.3951 1.0954 1.3982 1.0966 1.3999 1.0987 1.3978 1.0955 1.4015 1.088 1.3991 1.0892 1.3967 1.0887 1.3996 1.0894 1.0907 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 7 11 7 11 11 6 7 12 7 12 12 2 8 23 8 23 23 9 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 117.3887 110.0336 108.1985 103.625 110.4723 106.5808 118.7101 105.7131 108.3361 110.2201 108.5783 104.3337 117.763 112.2427 102.825 110.789 106.6296 105.3398 113.1955 111.0349 107.2571 110.5069 107.8569 106.6699 110.9673 111.755 112.7231 106.2361 106.962 107.8582 111.558 112.8062 110.9215 107.5116 106.0807 107.6343 119.7112 120.4325 119.7836 119.9357 119.9146 120.1093 120.2526 119.9688 119.777 120.0062 120.0929 119.8972 120.0312 120.2728 119.6894 119.9879 120.3156 119.69 119.7649 120.1424 120.092 119.8353 120.0258 120.1374 119.9138 119.7065 120.3749 119.8536 120.0223 120.1224 120.2502 119.7695 119.9803 120.1895 119.9215 119.8881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 3 4 4 4 11 11 11 3 3 4 4 7 7 5 5 5 6 6 6 12 12 12 5 5 6 6 7 7 1 1 1 2 2 2 23 23 23 7 7 7 10 10 10 24 24 24 7 7 7 9 9 9 24 24 24 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 2 8 23 2 8 23 2 8 23 13 15 13 15 13 15 1 8 23 1 8 23 1 8 23 14 16 14 16 14 16 9 10 24 9 10 24 9 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 40 133.8333 3.3949 -109.3249 -99.8524 129.7092 16.9894 16.7416 -113.6968 133.5834 -21.2917 155.6019 -151.0558 25.8377 97.0116 -86.0948 48.206 179.3091 -66.5672 -81.2454 49.8577 163.9814 162.3601 -66.5368 47.5869 -146.1463 31.5432 -15.9588 161.7306 101.5722 -80.7384 59.8269 -65.1417 178.6722 -74.0865 160.9449 44.7587 170.9802 46.0115 -70.1746 169.0119 -72.6087 49.0651 -65.7346 52.6448 174.3186 50.5137 168.8931 -69.4331 69.1749 -51.9627 -172.7984 -57.2933 -178.4309 60.7334 -174.2776 64.5847 -56.251 177.5455 -1.9853 0.6316 -178.8993 -177.378 3.5574 -0.4867 -179.5512 179.2151 -0.0831 1.5302 -177.768 -179.214 -0.1476 -1.5286 177.5377 -0.2287 179.4851 179.3031 -0.9831 -0.6115 179.8367 178.6881 -0.8637 -0.059 -179.2675 179.011 -0.1975 0.6086 -179.8701 -178.4636 1.0577 -0.321 179.6526 179.9651 -0.0613 -0.3068 -179.9492 179.2445 -0.3979 0.4647 -179.5089 179.6679 -0.3057 0.3082 179.9507 -179.2126 0.4299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77542 LenC2= 13852 LenP2D= 42627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.39D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00331 0.00394 0.00516 0.00990 0.01268 0.01455 0.01797 0.01898 0.02077 0.02093 0.02097 0.02098 0.02101 0.02103 0.02106 0.02107 0.02108 0.02109 0.02113 0.02114 0.02116 0.02122 0.02134 0.02154 0.03265 0.03593 0.04409 0.04712 0.05030 0.05359 0.05472 0.05547 0.05740 0.06016 0.08073 0.08612 0.08933 0.09674 0.12397 0.13786 0.15057 0.15613 0.15920 0.15993 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16010 0.16033 0.16054 0.16108 0.16171 0.16465 0.17214 0.17712 0.18137 0.19088 0.21169 0.21769 0.21999 0.22007 0.22024 0.22045 0.22762 0.23587 0.24201 0.25009 0.25376 0.27501 0.28299 0.29435 0.29760 0.30471 0.31000 0.31402 0.33084 0.33313 0.33558 0.33590 0.33891 0.34060 0.34174 0.34190 0.34219 0.34305 0.34592 0.34705 0.34776 0.34893 0.34920 0.34976 0.35069 0.39098 0.41560 0.41698 0.41867 0.41903 0.43856 0.45502 0.45575 0.45770 0.45899 0.45919 0.46089 0.47632 0.52100 0.92521 0.93752 0.94736 RFO step: Lambda=-1.16728859D-07. 1 2 3 0.00150848 0.00000127 0.00000000 0.00000060 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.09685 3.08278 3.81479 3.58553 3.08915 3.08919 3.75611 3.59641 2.88244 2.08974 2.92973 2.93967 2.10531 2.08711 2.08406 2.08545 2.08360 2.08969 2.08814 2.65176 2.65161 2.65292 2.65380 2.67053 2.06796 2.67373 2.07015 2.67193 2.06491 2.67356 2.06995 2.67402 2.06879 2.67477 2.06899 2.67320 2.06852 2.67515 2.06892 2.07018 2.06983 2.10240 1.86599 1.86268 1.79826 1.89944 1.93245 2.12779 1.86550 1.86756 1.91586 1.87340 1.78308 1.91474 2.03003 1.72246 1.98476 1.76037 2.01745 2.00812 1.91647 1.83122 1.95163 1.88133 1.86533 1.90277 1.92164 1.94628 1.88615 1.89279 1.91298 1.92621 1.95159 1.90358 1.90003 1.89553 1.88569 2.05119 2.05414 2.17542 2.05762 2.05471 2.16926 2.04715 2.10981 2.12591 2.04907 2.10136 2.13218 2.04186 2.10920 2.13213 2.04851 2.10726 2.12685 2.09531 2.08771 2.10015 2.09637 2.08894 2.09785 2.10027 2.08374 2.09914 2.09675 2.08839 2.09800 2.10625 2.08819 2.08874 2.10612 2.08859 2.08839 2.48046 0.19710 -1.97177 -1.57052 2.42930 0.26043 0.45784 -1.82552 2.28880 -0.41214 2.65789 -2.70602 0.36402 1.61253 -1.60062 0.87218 -3.10378 -0.93289 -1.46867 0.83856 3.00945 2.83066 -1.14530 1.02558 -2.60166 0.48181 -0.29047 2.79301 1.72459 -1.47513 0.97778 -1.24212 3.04203 -1.27219 2.79110 0.79206 2.98611 0.76622 -1.23282 2.96585 -1.25099 0.87643 -1.11539 0.95095 3.07838 0.92991 2.99625 -1.15951 1.17899 -0.93874 -3.02317 -1.07216 3.09330 1.00886 -3.12706 1.03839 -1.04604 3.08114 -0.03390 0.01657 -3.09848 -3.07692 0.06410 -0.01247 3.12855 3.10236 -0.00364 0.02305 -3.08296 -3.10470 0.00135 -0.02529 3.08076 -0.00701 3.13872 3.10777 -0.02969 -0.00360 -3.13729 3.10173 -0.03197 -0.00116 -3.13455 3.14102 0.00763 0.00810 3.13965 -3.09753 0.03403 -0.00559 3.14151 3.13184 -0.00425 -0.01216 -3.13954 3.12149 -0.00589 0.00984 -3.13726 -3.14002 -0.00394 0.00983 3.13721 -3.12167 0.00571 0.00006 0.00010 -0.00004 -0.00002 0.00011 0.00005 -0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 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0.00000 0.00008 -0.00021 -0.00013 -0.00001 -0.00007 0.00020 0.00013 0.00001 0.00016 -0.00002 0.00013 -0.00002 -0.00005 0.00001 -0.00002 0.00011 0.00001 0.00004 -0.00006 0.00004 0.00007 -0.00012 -0.00008 -0.00010 -0.00010 -0.00003 -0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00016 0.00007 -0.00006 -0.00005 0.00000 -0.00009 -0.00004 0.00002 0.00015 0.00002 0.00016 0.00005 0.00000 0.00005 0.00000 0.00021 0.00013 0.00028 -0.00003 0.00019 0.00016 0.00040 -0.00017 -0.00006 -0.00003 -0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00005 0.00001 0.00004 0.00003 0.00002 -0.00001 0.00006 -0.00002 0.00006 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00027 -0.00005 0.00000 0.00018 -0.00040 0.00014 -0.00034 -0.00033 0.00034 0.00026 -0.00013 -0.00006 -0.00017 0.00003 0.00034 -0.00047 0.00025 0.00008 -0.00003 0.00001 0.00007 0.00003 -0.00018 0.00003 0.00012 0.00007 -0.00007 -0.00001 -0.00016 0.00009 -0.00003 -0.00003 -0.00005 0.00003 -0.00001 -0.00016 0.00012 0.00005 0.00022 -0.00022 0.00000 -0.00004 -0.00007 0.00010 -0.00001 0.00012 -0.00011 -0.00003 0.00010 -0.00007 0.00000 -0.00015 0.00015 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00020 -0.00048 -0.00072 -0.00011 -0.00039 -0.00063 -0.00007 -0.00035 -0.00059 0.00081 0.00088 0.00078 0.00085 0.00089 0.00096 0.00188 0.00189 0.00206 0.00170 0.00171 0.00189 0.00134 0.00135 0.00152 -0.00243 -0.00245 -0.00230 -0.00232 -0.00188 -0.00191 0.00075 0.00061 0.00083 0.00066 0.00053 0.00074 0.00085 0.00072 0.00093 0.00032 0.00033 0.00027 0.00041 0.00042 0.00036 0.00025 0.00026 0.00019 0.00013 0.00015 0.00020 -0.00001 0.00001 0.00006 0.00003 0.00005 0.00010 0.00011 0.00024 0.00003 0.00016 -0.00014 -0.00020 -0.00007 -0.00013 0.00002 0.00022 0.00006 0.00025 -0.00003 -0.00009 -0.00005 -0.00011 0.00004 0.00002 -0.00009 -0.00011 -0.00001 0.00003 -0.00020 -0.00017 0.00003 0.00003 0.00009 0.00009 -0.00001 0.00000 0.00005 0.00006 -0.00008 -0.00012 -0.00006 -0.00009 -0.00005 0.00002 -0.00008 -0.00001 0.00005 0.00008 0.00004 0.00008 0.00006 -0.00001 0.00006 -0.00002 3.09705 3.08291 3.81507 3.58550 3.08934 3.08934 3.75650 3.59623 2.88238 2.08972 2.92969 2.93970 2.10535 2.08710 2.08405 2.08546 2.08358 2.08970 2.08813 2.65181 2.65162 2.65296 2.65382 2.67055 2.06794 2.67379 2.07013 2.67198 2.06490 2.67360 2.06993 2.67403 2.06880 2.67477 2.06900 2.67319 2.06852 2.67515 2.06892 2.07018 2.06983 2.10235 1.86626 1.86263 1.79826 1.89962 1.93205 2.12793 1.86517 1.86723 1.91620 1.87367 1.78295 1.91468 2.02986 1.72249 1.98510 1.75990 2.01770 2.00820 1.91644 1.83123 1.95169 1.88136 1.86515 1.90280 1.92176 1.94635 1.88608 1.89278 1.91282 1.92630 1.95156 1.90355 1.89997 1.89556 1.88568 2.05102 2.05426 2.17546 2.05784 2.05448 2.16926 2.04711 2.10974 2.12602 2.04906 2.10148 2.13207 2.04182 2.10930 2.13206 2.04850 2.10711 2.12700 2.09530 2.08772 2.10016 2.09636 2.08896 2.09784 2.10025 2.08376 2.09914 2.09674 2.08840 2.09799 2.10629 2.08818 2.08870 2.10615 2.08857 2.08839 2.48026 0.19663 -1.97249 -1.57063 2.42892 0.25980 0.45777 -1.82587 2.28820 -0.41133 2.65878 -2.70524 0.36487 1.61342 -1.59966 0.87406 -3.10189 -0.93083 -1.46696 0.84027 3.01133 2.83199 -1.14395 1.02711 -2.60408 0.47936 -0.29276 2.79068 1.72271 -1.47703 0.97852 -1.24150 3.04286 -1.27153 2.79163 0.79280 2.98696 0.76693 -1.23189 2.96618 -1.25066 0.87670 -1.11497 0.95138 3.07874 0.93016 2.99651 -1.15932 1.17912 -0.93859 -3.02297 -1.07217 3.09331 1.00892 -3.12704 1.03844 -1.04594 3.08125 -0.03366 0.01660 -3.09831 -3.07705 0.06390 -0.01253 3.12842 3.10239 -0.00342 0.02310 -3.08270 -3.10473 0.00126 -0.02534 3.08066 -0.00696 3.13874 3.10769 -0.02980 -0.00361 -3.13727 3.10153 -0.03214 -0.00113 -3.13452 3.14111 0.00772 0.00809 3.13965 -3.09747 0.03409 -0.00567 3.14139 3.13178 -0.00434 -0.01221 -3.13952 3.12141 -0.00590 0.00988 -3.13718 -3.13998 -0.00386 0.00989 3.13720 -3.12161 0.00570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000016 0.007703 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.331226e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 2 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 4 7 11 5 6 7 12 8 23 9 10 24 25 26 27 28 29 30 13 15 14 16 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 39 40 1.6388 1.6313 2.0187 1.8974 1.6347 1.6347 1.9876 1.9031 1.5253 1.1058 1.5503 1.5556 1.1141 1.1045 1.1028 1.1036 1.1026 1.1058 1.105 1.4033 1.4032 1.4039 1.4043 1.4132 1.0943 1.4149 1.0955 1.4139 1.0927 1.4148 1.0954 1.415 1.0948 1.4154 1.0949 1.4146 1.0946 1.4156 1.0948 1.0955 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 7 11 7 11 11 6 7 12 7 12 12 2 8 23 8 23 23 9 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 120.4585 106.9136 106.724 103.0327 108.8298 110.7214 121.9133 106.8855 107.0033 109.7709 107.3381 102.163 109.7067 116.3122 98.6896 113.7185 100.862 115.5916 115.0568 109.8054 104.9212 111.82 107.7926 106.8755 109.0205 110.1016 111.5137 108.0685 108.4486 109.6054 110.3637 111.818 109.0671 108.8635 108.6058 108.0421 117.5243 117.6935 124.6421 117.8929 117.7261 124.2894 117.2929 120.8831 121.8059 117.4032 120.3991 122.1649 116.9897 120.8481 122.1622 117.3707 120.7372 121.8595 120.0525 119.6171 120.33 120.113 119.6875 120.1979 120.3368 119.3895 120.2721 120.1347 119.656 120.2068 120.679 119.6444 119.6759 120.6719 119.6672 119.6559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 3 3 4 4 4 11 11 11 3 3 4 4 7 7 5 5 5 6 6 6 12 12 12 5 5 6 6 7 7 1 1 1 2 2 2 23 23 23 7 7 7 10 10 10 24 24 24 7 7 7 9 9 9 24 24 24 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 2 8 23 2 8 23 2 8 23 13 15 13 15 13 15 1 8 23 1 8 23 1 8 23 14 16 14 16 14 16 9 10 24 9 10 24 9 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 142.1198 11.293 -112.9741 -89.9844 139.1888 14.9217 26.2323 -104.5945 131.1384 -23.6141 152.2861 -155.0433 20.8568 92.3912 -91.7086 49.9721 -177.8335 -53.4509 -84.1483 48.0461 172.4287 162.1846 -65.621 58.7616 -149.064 27.6059 -16.6424 160.0275 98.8115 -84.5185 56.0225 -71.1681 174.2953 -72.891 159.9184 45.3818 171.0916 43.901 -70.6356 169.9308 -71.6766 50.2159 -63.9069 54.4857 176.3782 53.2798 171.6724 -66.435 67.5514 -53.7856 -173.2149 -61.4301 177.2328 57.8036 -179.1676 59.4954 -59.9339 176.5362 -1.9426 0.9492 -177.5296 -176.2944 3.6726 -0.7142 179.2527 177.7524 -0.2085 1.3204 -176.6404 -177.8864 0.0772 -1.449 176.5146 -0.4014 179.8354 178.0623 -1.7008 -0.2063 -179.7537 177.716 -1.8315 -0.0662 -179.5966 179.9673 0.4369 0.4641 179.8889 -177.4752 1.9497 -0.3204 179.9952 179.4411 -0.2433 -0.6967 -179.8824 178.8484 -0.3373 0.5637 -179.752 -179.91 -0.2258 0.5632 179.7489 -178.8584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.29879999999974 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,8,11,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:40SSO1O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s8;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.055103 0.000000 1.455047 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0.50927 0.26194 0.51435 0.26964 0.50585 0.23168 0.50625 0.21569 0.50166 0.21419 0.51629 0.27231 0.51338 0.26589 0.51043 0.22999 0.50786 0.19958 0.50608 0.19920 0.50898 0.20807 0.51771 0.24169 0.51635 0.23612 0.51712 0.23969 0.51611 0.23574 0.51757 0.24484 0.51635 0.23835 -5.3580 -1.4930 -1.7878 5.8424 -117.1056 -151.2305 -147.8459 -8.4788 -15.3061 -8.7592 21.6217 -12.5032 -9.1185 -8.4788 -15.3061 -8.7592 -103.7290 -35.1546 -159.2921 -1.5151 -77.5539 -71.5223 -29.3660 -24.3099 -52.6744 2.5062 -5254.7305 -2253.6069 -1361.6071 -162.3084 72.3924 -343.2863 -55.3271 127.8297 -104.3655 -1318.6132 -1085.7094 -580.4729 -77.2174 48.5778 -58.2877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.29879999999974 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,8,11,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:40SSO1O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s8;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.275963 0.000000 1.638781 4.540151 0.000000 1.631337 3.920457 2.838528 0.000000 3.480552 1.634710 5.049465 3.516426 0.000000 3.969777 1.634727 4.914263 5.028882 2.858315 0.000000 2.018700 1.987646 2.947144 2.867348 2.917285 2.970060 0.000000 3.021838 2.952352 3.190958 4.130971 4.269025 3.375357 1.525321 0.000000 3.445662 3.559380 3.219525 4.916805 4.962517 3.251146 2.594847 1.550348 0.000000 3.520347 4.311608 3.211701 4.353076 5.405107 4.918078 2.520804 1.555606 2.572222 0.000000 1.897382 3.461914 2.841688 2.873911 3.418528 3.582952 3.222680 4.191974 4.073952 5.093809 0.000000 4.819336 1.903137 5.947937 5.232715 2.848460 2.854565 3.027651 3.504222 4.417173 4.662337 5.337788 0.000000 2.833723 4.241717 3.088311 4.105632 4.537086 3.831762 3.992246 4.540475 3.921661 5.467235 1.403251 6.087490 0.000000 5.747248 2.844744 6.649003 6.406911 4.066901 3.090140 3.863417 3.824074 4.449649 5.018417 6.176259 1.403866 6.675630 0.000000 2.836118 3.714521 4.072623 3.131178 3.056098 4.003685 3.987559 5.210003 5.278807 6.163998 1.403172 5.547102 2.485268 6.531436 0.000000 5.363107 2.842697 6.606612 5.358077 3.123029 4.109786 3.702897 4.385605 5.546511 5.245360 6.060764 1.404329 7.016481 2.482810 6.077369 0.000000 4.147363 5.086690 4.467347 5.234593 5.205112 4.421158 5.235462 5.811232 5.077187 6.837021 2.405164 6.938944 1.413184 7.464688 2.850756 7.893890 0.000000 7.001538 4.159902 7.876348 7.525508 5.195512 4.486606 5.050223 4.908204 5.632220 5.871584 7.549165 2.408547 8.084105 1.414876 7.856170 2.847972 8.876966 0.000000 4.147260 4.662789 5.187483 4.517068 3.997127 4.571703 5.232467 6.343555 6.175884 7.400548 2.401842 6.477819 2.844524 7.340449 1.413922 7.083893 2.458868 8.675421 0.000000 6.691705 4.158303 7.839560 6.662839 4.502424 5.234944 4.928354 5.351685 6.524483 6.062789 7.455467 2.408448 8.364844 2.847471 7.486478 1.414785 9.237517 2.460025 8.461846 0.000000 4.660936 5.261209 5.344924 5.396730 4.974344 4.752560 5.748586 6.593595 6.087135 7.685167 2.765369 7.107158 2.449953 7.763714 2.453715 7.918434 1.415030 9.145243 1.414596 9.276082 0.000000 7.401377 4.673621 8.397011 7.629640 5.368300 5.383321 5.485661 5.566375 6.555034 6.334955 8.099099 2.771226 8.827114 2.452510 8.265878 2.452872 9.667891 1.415428 9.167047 1.415629 9.818755 0.000000 2.443887 2.449905 3.475681 2.623831 2.955745 3.796750 1.105844 2.237566 3.578865 2.726633 3.880714 3.047861 4.857817 4.096696 4.413295 3.285964 6.091627 5.091534 5.747665 4.469839 6.460776 5.238596 0.000000 3.954480 2.922238 4.296571 4.906117 4.379625 3.341504 2.107821 1.114083 2.168026 2.160391 4.997680 2.858780 5.375416 2.920669 5.871977 3.789394 6.548030 3.879495 6.958806 4.561852 7.247422 4.592626 2.585548 0.000000 4.497019 4.418853 4.082265 5.929025 5.919126 3.996047 3.517853 2.177034 1.104451 2.835846 5.156936 4.946276 4.886531 4.698172 6.370659 6.096633 5.966403 5.714451 7.221054 6.898748 7.043262 6.727993 4.396206 2.440654 0.000000 3.112796 4.164160 2.449285 4.667646 5.351675 3.897236 2.952062 2.189770 1.102839 2.776416 3.723918 5.286411 3.403224 5.472528 5.063820 6.335703 4.628202 6.686455 5.943933 7.401910 5.761551 7.547977 3.912287 3.086097 1.786511 0.000000 3.654837 3.120387 3.753719 5.149326 4.553154 2.373080 2.813055 2.208238 1.103571 3.537872 3.791621 4.130900 3.543314 4.091055 4.877429 5.395819 4.501276 5.378079 5.602698 6.416965 5.439172 6.404456 3.885614 2.564722 1.791395 1.803017 0.000000 3.127873 4.770958 2.410678 3.980145 5.690574 5.338612 2.833292 2.197573 2.836363 1.102594 4.763490 5.450498 5.078234 5.924359 5.911913 6.017719 6.480979 6.873427 7.145770 6.951288 7.384189 7.328598 3.080160 3.086857 3.232582 2.591734 3.831169 0.000000 3.866732 4.480488 3.832351 4.298375 5.392491 5.388696 2.745890 2.218424 3.541634 1.105815 5.587933 4.553193 6.179756 5.051899 6.491170 4.843763 7.554267 5.740186 7.808811 5.557191 8.266641 5.959600 2.492205 2.514655 3.830250 3.815211 4.398273 1.796372 0.000000 4.526371 5.083808 4.012161 5.446266 6.327715 5.479142 3.471053 2.182658 2.788301 1.104995 5.980947 5.229867 6.175178 5.314154 7.118136 5.886192 7.507160 6.032601 8.292746 6.535372 8.457931 6.594291 3.744798 2.475726 2.601873 3.068358 3.819755 1.792813 1.789060 0.000000 2.937730 4.570272 2.637715 4.416308 5.160420 4.093551 3.968216 4.161872 3.311868 4.945974 2.177854 6.287593 1.094315 6.741261 3.465962 7.290233 2.196526 8.125648 3.938134 8.581783 3.453133 8.942600 4.909444 5.068240 4.170077 2.596519 3.119515 4.489444 5.788157 5.524755 0.000000 5.709998 2.942368 6.462680 6.617751 4.365659 2.601787 3.943386 3.688452 3.923645 5.021723 5.946589 2.174242 6.223217 1.095477 6.426540 3.462196 6.938311 2.202775 7.122410 3.941893 7.350825 3.458684 4.448804 2.868705 4.089005 4.971374 3.406552 5.869767 5.287924 5.222002 6.216063 0.000000 2.941501 3.656001 4.397074 2.682035 2.608338 4.348230 3.946559 5.349330 5.717775 6.209652 2.176071 5.316645 3.464494 6.464355 1.092704 5.600351 3.943084 7.699383 2.199555 6.996642 3.456802 7.924198 4.097633 5.938887 6.817053 5.592870 5.407004 6.013657 6.349648 7.235409 4.350546 6.543611 0.000000 5.019971 2.944903 6.392508 4.717493 2.685582 4.434344 3.670374 4.660969 5.886508 5.417480 5.741233 2.178162 6.854445 3.464412 5.598760 1.095370 7.731136 3.942338 6.657657 2.199420 7.639840 3.456887 3.058488 4.297883 6.573278 6.529292 5.773474 6.039168 4.939775 6.208001 7.225887 4.347707 4.962913 0.000000 5.006607 5.906024 5.060226 6.204731 6.185606 5.026629 6.016930 6.380098 5.418832 7.382575 3.403287 7.695033 2.173646 8.071144 3.945499 8.743575 1.094759 9.475320 3.450534 10.049085 2.182968 10.370427 6.946445 7.106561 6.171245 4.917007 4.825847 7.006999 8.197628 7.934300 2.531214 7.427751 5.037825 8.663954 0.000000 7.825827 5.020333 8.578490 8.472794 6.160150 5.072386 5.869436 5.513465 6.045221 6.452224 8.317681 3.406741 8.716432 2.176015 8.695833 3.942753 9.462827 1.094864 9.447557 3.450895 9.800636 2.182000 6.012022 4.442705 5.948938 7.137363 5.768647 7.482288 6.408322 6.446786 8.685163 2.540604 8.623766 5.036940 9.966301 0.000000 5.006994 5.245854 6.159127 5.111171 4.306149 5.254617 6.010483 7.220424 7.157340 8.288262 3.399292 6.942127 3.939128 7.861588 2.171728 7.409713 3.450088 9.133439 1.094614 8.751793 2.181838 9.526013 6.404931 7.764243 8.206452 6.985329 6.554125 8.070995 8.608805 9.214757 5.032719 7.724821 2.532936 6.903790 4.354169 9.935028 0.000000 7.330302 5.017912 8.518500 7.079903 5.104068 6.213153 5.683012 6.200725 7.465868 6.757762 8.166650 3.406552 9.173161 3.942223 8.098039 2.175559 10.054954 3.450888 9.098237 1.094823 10.015828 2.182243 5.061930 5.470823 7.862817 8.293254 7.413614 7.608356 6.116025 7.262324 9.429578 5.036490 7.489410 2.534962 10.915625 4.353603 9.307209 0.000000 5.756251 6.172877 6.397225 6.451536 5.841671 5.536592 6.800022 7.612696 7.026776 8.740860 3.860855 7.964289 3.439768 8.557499 3.442809 8.785339 2.176204 9.918251 2.176155 10.114229 1.095490 10.620391 7.518512 8.224764 7.933531 6.714080 6.310623 8.447965 9.341295 9.482924 4.359241 8.100787 4.362642 8.522285 2.509720 10.529586 2.508779 10.854450 0.000000 8.455028 5.768827 9.414433 8.638967 6.421560 6.438084 6.526780 6.527925 7.515070 7.185995 9.192136 3.866531 9.914798 3.442171 9.348919 3.442350 10.752461 2.176656 10.241963 2.176714 10.898746 1.095305 6.233242 5.516778 7.597636 8.525309 7.397330 8.211642 6.752560 7.355156 10.009407 4.365523 8.981832 4.362617 11.440464 2.508277 10.573404 2.508417 11.684919 0.000000 0.3974108 0.1683056 0.1493286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77542 LenC2= 13562 LenP2D= 41131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.03D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1714.73896167096 -1714.38823769228 0.350723978684 -1715.37125936032 -0.983021668039 -1715.35774561962 0.013513740698 -1715.60249059793 -0.244744978310 -1715.69598516382 -0.093494565894 -1715.69993661554 -0.003951451718 -1715.70091754656 -0.000980931017 -1715.70104500016 -0.000127453597 -1715.70105527621 -0.000010276051 -1715.70104733524 0.000007940972 -1715.70104633762 0.000000997619 -1715.70104802611 -0.000001688488 -1715.70104810387 -0.000000077763 -1715.70104816323 -0.000000059364 -1715.70104816489 -0.000000001658 -1715.70104816528 -0.000000000388 -1715.70104816539 -0.000000000116 -1715.70104816535 0.000000000047 -1715.70104817 19 1.712477908597e+03 -8.709477685895e+03 2.944313553912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10800971e+00 -5.87401970e-01 -7.03367672e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030307144 -0.079573008 -0.061796342 -0.060490927 0.057450631 0.048931715 0.043215428 0.161158121 -0.061860460 0.015894669 -0.032533378 0.180716487 0.081056820 -0.122833089 0.103255635 0.026974080 -0.000058415 -0.180726048 -0.061490726 0.057780058 0.018542425 -0.008373048 0.002795580 -0.004515248 0.008780959 0.001818375 -0.015778038 0.006069812 0.009912821 0.003151089 0.042097868 -0.044874982 -0.036737503 -0.060559426 -0.003945531 0.009583890 -0.005333157 0.016029472 -0.005554290 0.005245601 0.006338972 -0.016544528 -0.005631135 -0.005760215 0.018861686 0.011609222 -0.001638565 0.013764411 0.002978842 -0.000690799 -0.005478610 -0.004748274 -0.000031346 -0.005715936 0.000262474 -0.003849331 0.005019604 -0.002505897 -0.002968434 0.006502744 0.006282591 -0.005357483 -0.007187924 -0.011519586 -0.001047386 0.002079294 0.009047896 -0.006969533 -0.011335654 0.008094135 0.000258275 0.002879987 -0.006376566 0.003679161 -0.001394715 -0.001574277 0.000559226 0.002098843 -0.001268228 -0.000817102 0.000256141 -0.001919214 -0.002935483 -0.000326383 -0.005024422 -0.002360758 0.007858636 -0.005693799 0.001831496 -0.004340927 -0.000057893 0.000377416 0.001056874 0.001675424 -0.000324471 0.000629170 0.003365452 0.003028264 -0.002731085 0.001634754 -0.000159050 -0.000368150 0.001446522 0.001843513 -0.003691109 -0.001895876 0.000642640 -0.003018487 0.000484917 -0.003132673 0.001888632 -0.000596695 -0.001065214 0.003295787 0.002106387 -0.002238439 -0.001745750 -0.002957567 -0.000339341 0.000474138 0.180726048 0.037776040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1715.85888835752 -1715.85891038164 -0.000022024116 -1715.85890106728 0.000009314361 -1715.85891088846 -0.000009821181 -1715.85891122579 -0.000000337328 -1715.85891126687 -0.000000041085 -1715.85891127701 -0.000000010142 -1715.85891127747 -0.000000000457 -1715.85891127757 -0.000000000100 -1715.85891127760 -0.000000000024 -1715.85891128 10 1.709178079598e+03 -8.441475516420e+03 2.813162421271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.299010 -88.290786 -18.771880 -18.769394 -18.762152 -18.760866 -9.990751 -9.973085 -9.958110 -9.949832 -9.949491 -9.944994 -9.944759 -9.944707 -9.944028 -9.932377 -9.928557 -9.925909 -9.925532 -9.923786 -9.895765 -9.888202 -7.891024 -7.882540 -5.910979 -5.908964 -5.908037 -5.902422 -5.900455 -5.899732 -0.974758 -0.964039 -0.884284 -0.874269 -0.819686 -0.801544 -0.771453 -0.728329 -0.716033 -0.714217 -0.697094 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22.519706 22.539676 22.588674 22.609358 22.620151 22.636257 22.637523 22.650784 22.665234 22.736413 22.759076 41.416582 41.431234 41.436643 41.461741 191.645180 191.689518 121.097959 121.098051 29.118978 29.118874 29.118918 29.119068 15.954970 15.953487 15.953435 15.954707 15.954854 15.956081 15.955937 15.959287 15.956239 15.954561 15.954536 15.955935 15.956122 15.955876 15.956592 15.956318 18.405998 18.406350 17.467858 17.473791 17.476129 17.468405 17.474685 17.475911 2.569046 2.612258 2.841074 2.847003 1.540129 1.546673 1.536615 1.788027 1.629098 1.858992 1.630711 1.776287 2.469674 1.359655 1.966272 1.489680 1.493574 1.785324 1.579966 1.545083 1.238633 1.404206 1.432400 1.496731 1.509466 1.532476 1.438941 1.630778 1.498239 1.742598 1.202989 1.396868 2.012435 1.344095 1.634376 2.313088 1.014723 1.232478 1.509881 1.050399 1.067462 1.375276 1.448519 1.285381 1.377324 1.189326 1.237198 1.226498 1.190707 1.883435 1.845237 1.553995 2.156090 2.171599 1.935294 2.128739 1.924373 2.316641 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0.52662 0.90505 0.76137 0.93267 -0.02257 0.23268 0.12166 1.17444 0.81416 0.76034 0.52842 0.80960 0.89828 0.88703 0.20236 0.07173 0.06548 1.17444 0.81416 0.75996 0.53111 0.94671 0.74797 0.90026 0.13913 0.21929 -0.01858 0.49921 0.14780 0.50975 0.26139 0.51069 0.27736 0.50591 0.24574 0.50534 0.23338 0.50324 0.22151 0.51060 0.27914 0.50925 0.27315 0.50791 0.22244 0.50599 0.19931 0.50448 0.18944 0.50630 0.20232 0.51426 0.24667 0.51357 0.24165 0.51396 0.24401 0.51340 0.24072 0.51467 0.25020 0.51401 0.24474 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.902722 0.882748 -0.536436 -0.523339 -0.523859 -0.531245 -0.584311 -0.011409 -0.704066 -0.681083 -0.049037 -0.024234 -0.215015 -0.271452 -0.219225 -0.260173 -0.213602 -0.208275 -0.214170 -0.204707 -0.211859 -0.214465 0.352988 0.228861 0.211950 0.248349 0.261272 0.275255 0.210262 0.217606 0.269652 0.294694 0.306072 0.291385 0.239065 0.244783 0.242033 0.245878 0.235130 0.241254 0.00000 -2.22041780e+00 -3.25193772e-01 -9.73593004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6437 -0.8266 -2.4746 6.2176 -114.5017 -152.2209 -149.3534 -10.7732 -17.5493 -8.3244 24.1903 -13.5289 -10.6614 -10.7732 -17.5493 -8.3244 -118.3847 -22.5716 -179.1649 -5.2547 -86.7191 -81.2497 -35.9352 -16.6650 -60.3596 0.8408 -5933.5539 -2423.3444 -1524.2131 -209.8534 59.8474 -411.7836 -57.0163 139.5808 -95.9493 -1483.5045 -1222.5119 -636.7567 -85.3143 57.0068 -66.4285 0 -1715.8589113 7.898E-9 2.9E-5 17.9848722,-10.0583926,-7.9264796,-8.0096048,-13.0474957,-6.1890035 C01 [X(C16H18O4S2)] -2.2204178 -0.3251938 -0.973593 @ -0.000060721 -0.000042289 -0.000128856 -0.000071959 0.000115898 -0.000056903 0.000029608 0.000050702 -0.000000383 0.000004354 -0.000010142 0.000106216 0.000029983 -0.000048042 0.000105005 0.000018154 -0.000025344 -0.000045056 0.000009758 -0.000032534 0.000021733 -0.000012038 -0.000037135 0.000009380 -0.000005656 -0.000006412 0.000021246 0.000005276 0.000008345 -0.000009962 -0.000042321 0.000039628 0.000050448 0.000077046 0.000008098 -0.000004639 0.000015664 -0.000002882 -0.000034703 -0.000002910 0.000019082 -0.000006928 -0.000011901 -0.000010082 0.000002550 -0.000006706 -0.000012409 0.000016175 0.000002438 0.000019847 -0.000007023 -0.000023502 0.000003117 -0.000023431 0.000011027 -0.000026181 0.000003387 -0.000008831 -0.000006387 0.000014778 0.000000502 -0.000004163 0.000015122 -0.000001070 0.000003522 -0.000006242 0.000028174 -0.000024167 -0.000008362 0.000004487 0.000016964 -0.000002010 0.000005287 0.000007697 -0.000005330 0.000002496 -0.000000684 -0.000016941 0.000009693 0.000007702 -0.000009455 -0.000007156 0.000008173 0.000001393 -0.000006162 -0.000007602 0.000008646 0.000010074 0.000004388 -0.000001953 0.000002251 0.000003545 0.000011369 -0.000002920 -0.000004393 -0.000001900 0.000003986 -0.000004014 -0.000000111 0.000004352 -0.000001430 -0.000009821 0.000004361 -0.000002721 0.000000211 -0.000003643 0.000000136 -0.000004038 0.000002586 -0.000002380 0.000004044 -0.000007344 0.000001198 -0.000002039 0.000000124 -0.000007706 -0.000001873 -0.000006843 0.000001054 -0.000003741 320.29879999999974 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,8,11,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:40SSO1O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s8;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000270331 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H18O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.29879999999974 0 1 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,8,11,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:40SSO1O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s8;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30564.inp" -scrdir="/scratch/" chk=000270331-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000072 0.080287 0.027320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.003203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2203.2760562525 272 624 272 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.29879999999974 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,8,11,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:40SSO1O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s8;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.275962 0.000000 1.638783 4.540151 0.000000 1.631337 3.920457 2.838529 0.000000 3.480552 1.634709 5.049466 3.516427 0.000000 3.969777 1.634727 4.914264 5.028882 2.858314 0.000000 2.018700 1.987645 2.947145 2.867349 2.917285 2.970059 0.000000 3.021838 2.952353 3.190958 4.130972 4.269025 3.375357 1.525321 0.000000 3.445662 3.559380 3.219525 4.916805 4.962517 3.251146 2.594847 1.550348 0.000000 3.520346 4.311608 3.211701 4.353076 5.405107 4.918077 2.520804 1.555606 2.572223 0.000000 1.897382 3.461914 2.841688 2.873911 3.418528 3.582952 3.222680 4.191974 4.073952 5.093808 0.000000 4.819336 1.903138 5.947938 5.232716 2.848460 2.854565 3.027650 3.504223 4.417174 4.662338 5.337789 0.000000 2.833724 4.241718 3.088311 4.105632 4.537087 3.831762 3.992247 4.540475 3.921661 5.467235 1.403251 6.087491 0.000000 5.747247 2.844745 6.649004 6.406912 4.066901 3.090141 3.863417 3.824074 4.449650 5.018417 6.176260 1.403866 6.675631 0.000000 2.836118 3.714521 4.072623 3.131178 3.056098 4.003686 3.987559 5.210004 5.278808 6.163998 1.403172 5.547102 2.485268 6.531437 0.000000 5.363107 2.842697 6.606613 5.358078 3.123029 4.109786 3.702897 4.385605 5.546511 5.245360 6.060765 1.404329 7.016482 2.482810 6.077369 0.000000 4.147364 5.086690 4.467347 5.234594 5.205113 4.421159 5.235462 5.811232 5.077187 6.837021 2.405164 6.938945 1.413184 7.464688 2.850757 7.893890 0.000000 7.001537 4.159902 7.876348 7.525508 5.195511 4.486605 5.050222 4.908204 5.632220 5.871584 7.549164 2.408546 8.084105 1.414875 7.856170 2.847971 8.876966 0.000000 4.147260 4.662789 5.187483 4.517067 3.997127 4.571704 5.232466 6.343555 6.175884 7.400547 2.401842 6.477819 2.844524 7.340450 1.413922 7.083893 2.458868 8.675420 0.000000 6.691704 4.158304 7.839560 6.662840 4.502424 5.234944 4.928354 5.351685 6.524483 6.062789 7.455467 2.408449 8.364845 2.847470 7.486478 1.414785 9.237518 2.460024 8.461846 0.000000 4.660936 5.261209 5.344925 5.396730 4.974345 4.752561 5.748586 6.593596 6.087135 7.685167 2.765369 7.107158 2.449953 7.763714 2.453715 7.918434 1.415030 9.145243 1.414596 9.276083 0.000000 7.401377 4.673621 8.397011 7.629640 5.368300 5.383321 5.485661 5.566375 6.555034 6.334955 8.099100 2.771226 8.827115 2.452509 8.265878 2.452872 9.667892 1.415428 9.167047 1.415629 9.818755 0.000000 2.443886 2.449905 3.475681 2.623832 2.955745 3.796750 1.105844 2.237566 3.578864 2.726632 3.880714 3.047861 4.857817 4.096696 4.413296 3.285965 6.091627 5.091533 5.747665 4.469839 6.460776 5.238596 0.000000 3.954479 2.922238 4.296571 4.906117 4.379624 3.341504 2.107820 1.114083 2.168026 2.160390 4.997680 2.858780 5.375416 2.920669 5.871977 3.789395 6.548030 3.879495 6.958806 4.561852 7.247422 4.592627 2.585547 0.000000 4.497019 4.418853 4.082265 5.929025 5.919125 3.996047 3.517853 2.177034 1.104451 2.835846 5.156936 4.946276 4.886531 4.698172 6.370659 6.096633 5.966403 5.714451 7.221054 6.898748 7.043262 6.727993 4.396206 2.440654 0.000000 3.112796 4.164160 2.449285 4.667647 5.351675 3.897236 2.952062 2.189770 1.102839 2.776416 3.723918 5.286411 3.403224 5.472528 5.063820 6.335704 4.628201 6.686455 5.943933 7.401911 5.761552 7.547978 3.912287 3.086097 1.786511 0.000000 3.654837 3.120387 3.753719 5.149327 4.553155 2.373080 2.813055 2.208239 1.103571 3.537872 3.791621 4.130901 3.543314 4.091056 4.877430 5.395820 4.501276 5.378079 5.602699 6.416966 5.439173 6.404457 3.885613 2.564722 1.791395 1.803017 0.000000 3.127873 4.770958 2.410678 3.980146 5.690574 5.338612 2.833292 2.197573 2.836363 1.102594 4.763490 5.450498 5.078235 5.924359 5.911913 6.017720 6.480980 6.873427 7.145770 6.951288 7.384189 7.328598 3.080160 3.086856 3.232582 2.591734 3.831168 0.000000 3.866731 4.480488 3.832351 4.298375 5.392491 5.388696 2.745891 2.218424 3.541634 1.105815 5.587932 4.553193 6.179756 5.051899 6.491170 4.843763 7.554267 5.740186 7.808810 5.557191 8.266641 5.959600 2.492205 2.514655 3.830250 3.815211 4.398273 1.796372 0.000000 4.526371 5.083808 4.012161 5.446267 6.327715 5.479141 3.471053 2.182657 2.788301 1.104996 5.980946 5.229867 6.175177 5.314154 7.118137 5.886193 7.507160 6.032601 8.292745 6.535372 8.457931 6.594291 3.744798 2.475726 2.601873 3.068358 3.819754 1.792813 1.789061 0.000000 2.937731 4.570272 2.637715 4.416309 5.160420 4.093551 3.968217 4.161873 3.311869 4.945974 2.177854 6.287593 1.094315 6.741262 3.465962 7.290234 2.196526 8.125648 3.938135 8.581783 3.453134 8.942600 4.909445 5.068240 4.170077 2.596519 3.119515 4.489445 5.788157 5.524755 0.000000 5.709998 2.942368 6.462681 6.617752 4.365658 2.601787 3.943385 3.688453 3.923645 5.021723 5.946589 2.174242 6.223218 1.095478 6.426541 3.462196 6.938311 2.202775 7.122410 3.941893 7.350825 3.458684 4.448804 2.868706 4.089005 4.971375 3.406553 5.869767 5.287924 5.222002 6.216064 0.000000 2.941501 3.656001 4.397075 2.682035 2.608339 4.348230 3.946559 5.349331 5.717775 6.209652 2.176071 5.316645 3.464495 6.464356 1.092704 5.600351 3.943084 7.699382 2.199554 6.996643 3.456802 7.924199 4.097633 5.938887 6.817052 5.592870 5.407004 6.013657 6.349648 7.235409 4.350546 6.543611 0.000000 5.019971 2.944904 6.392509 4.717493 2.685582 4.434344 3.670374 4.660969 5.886509 5.417480 5.741234 2.178162 6.854446 3.464412 5.598761 1.095370 7.731137 3.942338 6.657657 2.199420 7.639841 3.456888 3.058489 4.297883 6.573278 6.529293 5.773474 6.039168 4.939775 6.208001 7.225887 4.347708 4.962914 0.000000 5.006608 5.906024 5.060226 6.204731 6.185607 5.026629 6.016930 6.380098 5.418832 7.382575 3.403287 7.695033 2.173646 8.071145 3.945498 8.743576 1.094758 9.475320 3.450534 10.049085 2.182968 10.370428 6.946445 7.106561 6.171245 4.917007 4.825848 7.006999 8.197628 7.934300 2.531214 7.427751 5.037825 8.663954 0.000000 7.825827 5.020335 8.578491 8.472795 6.160150 5.072386 5.869436 5.513466 6.045222 6.452224 8.317682 3.406741 8.716433 2.176015 8.695834 3.942753 9.462828 1.094865 9.447558 3.450896 9.800636 2.182000 6.012022 4.442706 5.948938 7.137364 5.768647 7.482289 6.408323 6.446787 8.685164 2.540604 8.623767 5.036941 9.966301 0.000000 5.006994 5.245854 6.159127 5.111171 4.306150 5.254617 6.010484 7.220425 7.157341 8.288262 3.399292 6.942127 3.939129 7.861588 2.171728 7.409714 3.450088 9.133439 1.094614 8.751794 2.181837 9.526014 6.404931 7.764243 8.206452 6.985329 6.554126 8.070995 8.608805 9.214757 5.032720 7.724821 2.532936 6.903791 4.354168 9.935029 0.000000 7.330301 5.017912 8.518501 7.079904 5.104067 6.213153 5.683012 6.200725 7.465868 6.757762 8.166650 3.406552 9.173162 3.942223 8.098039 2.175559 10.054954 3.450888 9.098237 1.094823 10.015828 2.182243 5.061930 5.470823 7.862817 8.293254 7.413615 7.608356 6.116025 7.262324 9.429579 5.036490 7.489411 2.534962 10.915626 4.353603 9.307209 0.000000 5.756251 6.172877 6.397225 6.451536 5.841672 5.536592 6.800022 7.612697 7.026777 8.740860 3.860855 7.964289 3.439768 8.557500 3.442809 8.785339 2.176205 9.918251 2.176155 10.114230 1.095490 10.620391 7.518512 8.224764 7.933531 6.714080 6.310624 8.447966 9.341295 9.482924 4.359241 8.100787 4.362642 8.522285 2.509720 10.529587 2.508779 10.854451 0.000000 8.455027 5.768827 9.414433 8.638967 6.421559 6.438084 6.526780 6.527925 7.515070 7.185996 9.192136 3.866531 9.914798 3.442171 9.348919 3.442350 10.752461 2.176656 10.241963 2.176714 10.898746 1.095305 6.233241 5.516778 7.597635 8.525309 7.397330 8.211642 6.752560 7.355156 10.009407 4.365522 8.981833 4.362617 11.440465 2.508276 10.573405 2.508417 11.684919 0.000000 C16H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.29879999999974 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,8,11,12,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:40SSO1O1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s8;s8;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3974108 0.1683056 0.1493286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77542 LenC2= 13562 LenP2D= 41131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.03D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 258 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1714.79143674759 -1713.03899431168 1.752442435909 -1714.59498987431 -1.555995562630 -1710.80255032492 3.792439549396 -1715.75515464704 -4.952604322123 -1715.67868738978 0.076467257260 -1715.57014073809 0.108546651692 -1715.84167903938 -0.271538301290 -1715.85750219712 -0.015823157743 -1715.85879594886 -0.001293751744 -1715.85905621172 -0.000260262859 -1715.85908916301 -0.000032951290 -1715.85909428119 -0.000005118182 -1715.85889680768 0.000197473518 -1715.85889610857 0.000000699105 -1715.85889691433 -0.000000805759 -1715.85889744472 -0.000000530390 -1715.85889767597 -0.000000231249 -1715.85889768618 -0.000000010209 -1715.85889768784 -0.000000001664 -1715.85889768799 -0.000000000147 -1715.85889768804 -0.000000000052 -1715.85889768799 0.000000000056 -1715.85889769 23 1.709178194349e+03 -8.441475921364e+03 2.813162773074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447776. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 5.53D+02 1.03D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.24D+02 2.72D+00. 120 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.00D+00 8.92D-02. 120 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 4.85D-04 1.73D-03. 90 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 5.65D-08 2.30D-05. 11 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 5.34D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.47D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 584 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.460 -14.593 207.244 -13.650 -10.321 209.786 492.170 -15.593 437.782 -37.976 -57.230 561.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4488.300S 2018-03-17T05:34:59.000+01:00 -88.29902 -88.29077 -18.77188 -18.76942 -18.76212 -18.76087 -9.99073 -9.97308 -9.95810 -9.94983 -9.94949 -9.94499 -9.94476 -9.94471 -9.94403 -9.93236 -9.92856 -9.92590 -9.92552 -9.92378 -9.89577 -9.88821 -7.89103 -7.88253 -5.91099 -5.90897 -5.90804 -5.90241 -5.90044 -5.89972 -0.97476 -0.96403 -0.88429 -0.87426 -0.81968 -0.80154 -0.77145 -0.72833 -0.71604 -0.71421 -0.69708 -0.68457 -0.64413 -0.62681 -0.60982 -0.58643 -0.56767 -0.56329 -0.55265 -0.52754 -0.50624 -0.48801 -0.46239 -0.45681 -0.44429 -0.43756 -0.43020 -0.42748 -0.42404 -0.41751 -0.41446 -0.40612 -0.40001 -0.39753 -0.39217 -0.38681 -0.36842 -0.35656 -0.35317 -0.34602 -0.34455 -0.34246 -0.33610 -0.33014 -0.32381 -0.31613 -0.31429 -0.27113 -0.26563 -0.26134 -0.25333 -0.25216 -0.24895 -0.24562 -0.24270 -0.23800 -0.23594 -0.23299 -0.22754 -0.10547 -0.09361 -0.08162 -0.07506 -0.07354 -0.05425 -0.03202 -0.02599 -0.01228 -0.00335 0.00339 0.01488 0.06187 0.07702 0.08580 0.08798 0.09224 0.10080 0.10667 0.10850 0.11486 0.11698 0.12334 0.12883 0.13234 0.13816 0.14424 0.14844 0.15946 0.16360 0.17222 0.17716 0.18107 0.18657 0.19221 0.20244 0.21234 0.21764 0.22293 0.23178 0.24158 0.24512 0.25364 0.25875 0.26387 0.26680 0.27674 0.28927 0.29629 0.30633 0.31267 0.31652 0.31891 0.32104 0.32643 0.33160 0.33352 0.34097 0.34267 0.34784 0.35440 0.36007 0.36186 0.36631 0.36991 0.37966 0.38018 0.38397 0.39082 0.39749 0.39897 0.40874 0.41260 0.42133 0.42626 0.43342 0.43718 0.44767 0.45539 0.46276 0.46401 0.48478 0.50068 0.51176 0.52837 0.54902 0.55616 0.56599 0.57096 0.58130 0.59028 0.59449 0.60502 0.61015 0.61526 0.62379 0.65064 0.65437 0.66630 0.68093 0.69136 0.69824 0.71515 0.73822 0.75445 0.76205 0.76859 0.78885 0.79601 0.80273 0.82780 0.84633 0.85612 0.86591 0.87776 0.88223 0.89638 0.90632 0.92670 0.94004 0.94746 0.96095 0.97783 0.98642 0.99528 0.99862 1.00389 1.02005 1.02982 1.04953 1.07891 1.09000 1.10092 1.11029 1.12420 1.14136 1.14790 1.16366 1.18327 1.19858 1.20357 1.22428 1.26499 1.27231 1.29806 1.33956 1.35669 1.40113 1.43298 1.45930 1.49068 1.50161 1.57680 5.06200 5.09730 5.13959 5.15731 5.20449 5.21490 7.40450 7.43437 22.25102 22.27352 22.46782 22.49502 22.51886 22.51971 22.53968 22.58868 22.60936 22.62016 22.63626 22.63752 22.65078 22.66524 22.73642 22.75908 41.41659 41.43124 41.43663 41.46175 191.64518 191.68951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.902595 0.882299 -0.536531 -0.523271 -0.523655 -0.531120 -0.583983 -0.011438 -0.704082 -0.681093 -0.049099 -0.024244 -0.215167 -0.271453 -0.218931 -0.260223 -0.213684 -0.208261 -0.214181 -0.204704 -0.211790 -0.214456 0.352927 0.228838 0.211962 0.248345 0.261241 0.275250 0.210267 0.217600 0.269662 0.294685 0.306087 0.291438 0.239105 0.244798 0.242023 0.245897 0.235096 0.241250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O O C C C C C C C C C C C C C C C C 0.902595 0.882299 -0.536531 -0.523271 -0.523655 -0.531120 -0.231056 0.217400 0.017466 0.022025 -0.049099 -0.024244 0.054495 0.023233 0.087156 0.031214 0.025421 0.036537 0.027842 0.041193 0.023305 0.026794 0.00000 -2.12707525e+00 -2.32735138e-01 -1.18667919e+00 2.93460493e+02 -1.45928928e+01 2.07243961e+02 -1.36496247e+01 -1.03213324e+01 2.09786447e+02 -16.3402 -8.8520 -6.1014 -0.0011 -0.0007 0.0007 7.3655 23.8805 40.6618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.0876 23.6482 40.5718 43.9773 49.8304 69.2242 104.6729 112.9153 138.9179 144.7256 159.2928 163.2817 173.8022 188.7637 199.1813 215.3817 229.5337 234.5666 245.6357 248.9125 256.6594 324.7949 335.7010 343.8882 364.7944 389.3008 403.9721 404.2651 405.9587 424.0004 459.5949 497.0417 514.3466 600.8417 601.5750 613.6273 617.4983 653.3487 656.5883 683.4233 691.0042 758.3375 761.7768 789.5233 792.1235 818.4582 839.2790 855.3130 912.0836 923.6169 930.1580 931.4407 937.8755 963.1460 964.7458 973.0279 977.6813 979.0931 985.8480 1002.2832 1006.7676 1006.9241 1007.8173 1044.2224 1045.8081 1059.9682 1075.3048 1083.3506 1115.2448 1133.1609 1173.6557 1174.0731 1177.0734 1183.5875 1193.3423 1201.5028 1279.0299 1301.6508 1308.6022 1314.2641 1379.5460 1382.8763 1385.1378 1399.0914 1435.8522 1438.4217 1451.1343 1453.1528 1463.1562 1479.7237 1486.3921 1504.2475 1574.4378 1575.4351 1602.9233 1604.6179 2933.1891 2983.9154 2991.7343 3056.2536 3079.2717 3089.0542 3102.9777 3104.9949 3137.5557 3138.1721 3145.2100 3151.8871 3152.4728 3162.7280 3163.0072 3173.4846 3174.4605 3187.7895 4.9313 5.8434 5.0998 4.1475 4.8844 4.9151 3.2302 6.9727 5.2333 7.1540 5.4795 5.6521 5.8684 11.4513 7.3084 1.8393 1.7090 2.7848 2.1223 7.4181 2.2502 4.7487 5.7619 6.6167 4.9826 8.6239 2.8262 2.8420 3.6675 5.2030 6.0899 4.2856 4.8535 6.4456 6.4498 5.4991 3.8222 6.9664 6.9941 2.2978 2.4899 1.4655 1.4104 14.4767 10.8016 3.2333 1.2541 1.2420 9.2199 8.6533 1.3936 1.2390 1.3524 1.7563 1.6074 3.0444 5.2150 1.9105 1.3863 1.3563 4.3288 4.5257 1.3429 2.0927 1.9989 1.3947 1.5236 1.5635 1.7142 1.3728 1.0559 1.0666 1.1172 1.1229 1.3824 1.9025 1.4325 1.3090 1.2851 1.3826 1.1765 8.0892 7.8611 1.1858 2.2460 2.2985 2.0216 1.9881 1.0404 1.0447 1.0478 1.0513 5.7698 5.7809 6.9057 6.9392 1.0806 1.0355 1.0353 1.0868 1.0995 1.0998 1.1013 1.1011 1.0861 1.0858 1.0883 1.0895 1.0927 1.0969 1.0940 1.0986 1.1016 1.0969 0.0005 0.0019 0.0049 0.0047 0.0071 0.0139 0.0209 0.0524 0.0595 0.0883 0.0819 0.0888 0.1044 0.2404 0.1708 0.0503 0.0530 0.0903 0.0754 0.2708 0.0873 0.2951 0.3826 0.4610 0.3907 0.7701 0.2717 0.2737 0.3561 0.5511 0.7579 0.6238 0.7565 1.3710 1.3752 1.2200 0.8587 1.7521 1.7765 0.6323 0.7005 0.4966 0.4822 5.3168 3.9932 1.2761 0.5205 0.5353 4.5190 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